Edward G. Hohenstein

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A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation(More)
Several popular force fields, namely, CHARMM, AMBER, OPLS-AA, and MM3, have been tested for their ability to reproduce highly accurate quantum mechanical potential energy curves for noncovalent interactions in the benzene dimer, the benzene-CH(4) complex, and the benzene-H(2)S complex. All of the force fields are semi-quantitatively correct, but none of(More)
Hydrogen bonds profoundly influence the architecture and activity of biological macromolecules. Deep appreciation of hydrogen bond contributions to biomolecular function thus requires a detailed understanding of hydrogen bond structure and energetics and the relationship between these properties. Hydrogen bond formation energies (ΔGf) are enormously more(More)
  • Christopher M Seck, Edward G Hohenstein, Chien-Yu Lien, Patrick R Stollenwerk, Brian C Odom, B C Odom
  • 2014
Keywords: Multiphoton dissociation Molecular ion Ion trap Aluminum monohydride AlH + REMPD a b s t r a c t We perform ab initio calculations relevant to predict the cross-section of an experimentally accessible (1 þ 1 0) resonance-enhanced multiphoton dissociation (REMPD) pathway in AlH +. Experimenting on AlH + ions held in a radiofrequency trap, we(More)
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